BaF2
Barium fluoride · VFG
Barium fluoride is a stable, wide-gap insulating crystal valued for its exceptional optical transparency.
About Barium fluoride
Barium fluoride is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-gap material, it remains highly transparent across a significant portion of the electromagnetic spectrum, making it an essential component in specialized optical engineering.
Its structural reliability is underscored by its extensive representation across various materials databases. This stability allows it to function effectively in demanding environments where optical clarity and material integrity are paramount for high-precision instrumentation.
Key Properties
Cross-validated computational properties for Barium fluoride, aggregated across 6 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaF2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaF2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 7.05 | 0.0000 | -4.134 | — |
| Fm-3m (No. 225) | cubic | 6.82 | 0.0000 | -4.060 | — |
| Fm-3m (No. 225) | cubic | 6.60 | 0.0000 | -6.078 | 4.83 |
| — | — | 1.71 | 0.0000 | -2.543 | — |
| Pnma (No. 62) | orthorhombic | 7.09 | 0.0042 | -4.056 | — |
| — | — | 7.06 | 0.0056 | -4.129 | — |
| Pnma (No. 62) | orthorhombic | 6.86 | 0.0187 | -6.059 | 5.36 |
| — | — | 6.64 | 0.0528 | -4.082 | — |
| — | — | 7.46 | 0.0789 | -4.055 | — |
| P63/mmc (No. 194) | hexagonal | 5.87 | 0.0801 | -3.980 | — |
| — | — | 6.36 | 0.0865 | -4.048 | — |
| — | — | 6.23 | 0.1056 | -4.029 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaF2.
Applications
Where Barium fluoride is used.
Patent Landscape
2 patents reference BaF2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5545247 | Particulate CaF.sub.2 and BaF.sub.2 agent for improving the machinability of sintered iron-based powder | — | — |
| 4040896 | Chemical polish for BaF.sub.2 and CaF.sub.2 | — | — |
Frequently Asked Questions
Common questions about Barium fluoride, answered from cross-validated data.
What is BaF2?
Barium fluoride is a stable, wide-gap insulating crystal valued for its exceptional optical transparency.
What is BaF2 used for?
What is the band gap of BaF2?
Is BaF2 a metal, semiconductor, or insulator?
Is BaF2 thermodynamically stable?
What is the crystal structure of BaF2?
How many polymorphs of BaF2 are known?
How is BaF2 synthesized?
What elements does BaF2 contain?
Where does the data for BaF2 come from?
How It Compares
As a prominent inorganic fluoride, this compound serves as a benchmark for stability and optical performance within its class of alkaline earth halides, maintaining high structural integrity in diverse synthetic conditions.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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